5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one

C21H21ClFN3O — CID 13450691

IUPAC5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3Cl)c3cc(F)ccc32)CC1
InChIInChI=1S/C21H21ClFN3O/c1-25-10-8-15(9-11-25)26-19-7-6-14(23)12-17(19)21(24-13-20(26)27)16-4-2-3-5-18(16)22/h2-7,12,15H,8-11,13H2,1H3
InChIKeyFSZXEZOVWQKKHQ-UHFFFAOYSA-N
MW385.87 g/mol
LogP3.76
Rot. Bonds2

About 5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one

5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one (PubChem CID 13450691) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
PubChem CID13450691
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3Cl)c3cc(F)ccc32)CC1
InChIInChI=1S/C21H21ClFN3O/c1-25-10-8-15(9-11-25)26-19-7-6-14(23)12-17(19)21(24-13-20(26)27)16-4-2-3-5-18(16)22/h2-7,12,15H,8-11,13H2,1H3
InChIKeyFSZXEZOVWQKKHQ-UHFFFAOYSA-N
XLogP3.76
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diazepam
CID 3016
Flurazepam
CID 3393
Ro 5-4864
CID 1688
Desalkylflurazepam
CID 4540
Prazepam
CID 4890
Halazepam
CID 31640
Pinazepam
CID 40391
Fludiazepam
CID 3369
Flurazepam Hydrochloride
CID 14434
Chlorodiazepam
CID 76168
Tetrazepam
CID 25215
Flurazepam Monohydrochloride
CID 37368

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one (CID 13450691) is 5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one is CN1CCC(N2C(=O)CN=C(c3ccccc3Cl)c3cc(F)ccc32)CC1.
What is the InChIKey of 5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is FSZXEZOVWQKKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-25-10-8-15(9-11-25)26-19-7-6-14(23)12-17(19)21(24-13-20(26)27)16-4-2-3-5-18(16)22/h2-7,12,15H,8-11,13H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 385.87 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-fluoro-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13450691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).